2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate

C17H27NO5 — CID 58545251

IUPAC2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H27NO5/c1-6-17(4,5)16(21)23-11-10-22-9-7-8-18-14(19)12(2)13(3)15(18)20/h6-11H2,1-5H3
InChIKeyGNIJSMLDWCJDKU-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.08
Rot. Bonds9

About 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate

2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 58545251) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate
PubChem CID58545251
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H27NO5/c1-6-17(4,5)16(21)23-11-10-22-9-7-8-18-14(19)12(2)13(3)15(18)20/h6-11H2,1-5H3
InChIKeyGNIJSMLDWCJDKU-UHFFFAOYSA-N
XLogP2.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate (CID 58545251) is 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is GNIJSMLDWCJDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-6-17(4,5)16(21)23-11-10-22-9-7-8-18-14(19)12(2)13(3)15(18)20/h6-11H2,1-5H3.
What are the key properties of 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate?
2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 325.41 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58545251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).